In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP01039AE9
Common Name	PC(P-16:1(9Z)/17:2(9Z,12Z))
Systematic Name	1-(1Z,9Z-hexadecadienyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3- phosphocholine
Synonyms	PC(P-33:3); PC(P-16:1/17:2)
Exact Mass	725.5359 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C41H76NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]
PubChem Compound ID (CID)	-
InChIKey	LKFWLBXDVSHZLE-MFTBTGPPSA-N
InChI	InChI=1S/C41H76NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(43)49-40(39 -48-50(44,45)47-37-35-42(3,4)5)38-46-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7- 2/h12,14,17-20,33,36,40H,6-11,13,15-16,21-32,34-35,37-39H2,1-5H3/b14-12-,19-17-, 20-18-,36-33-/t40-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)CO/C=C\CCCCC C/C=C\CCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)